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34 #if !defined(_GRID_ATOMIC_H_)
35 #define _GRID_ATOMIC_H_ 1
Treal template_blas_pow(Treal x, Treal y)
Treal template_blas_sqrt(Treal x)
real h
Definition: grid_atomic.h:88
Definition of the main floating-point datatype used; the ergo_real type.
virtual void generate(real *r, real *w)
Generates grid point positions and associated weights using LMG method.
Definition: grid_atomic.cc:368
double ergo_real
Definition: realtype.h:69
int maxL
Definition: grid_atomic.h:86
Treal template_blas_cos(Treal x)
static real outerr(real al, int l, real rd)
outerr() provides outer grid point for given angular momentum L outer exponent AL and discretization ...
Definition: grid_atomic.cc:292
Treal template_blas_exp(Treal x)
const GridGenMolInfo & ggmi
Definition: grid_atomic.h:83
virtual ~RadialSchemeLMG()
Definition: grid_atomic.cc:379
real rl
Definition: grid_atomic.h:88
ergo_real real
Definition: test.cc:46
virtual void getExps(int *maxl, int **nucbas, real(**aa)[2]) const =0
Treal template_blas_fabs(Treal x)
int charge
Definition: grid_test.cc:51
ergo_real real
Definition: grid_atomic.h:42
Definition: grid_atomic.h:60
Definition: grid_atomic.h:76
real grdc
Definition: grid_atomic.h:88
virtual void init(int myNumber, int charge, real threshold)
Initializes the LMG radial grid generator for given atom charge and acceptable error threshold.
Definition: grid_atomic.cc:324
RadialSchemeGC2()
Definition: grid_atomic.h:62
virtual void init(int myNumber, int charge, real threshold)=0
Treal template_blas_log10(Treal x)
const real BraggRadii[]
vector of atoms' Bragg radii.
Definition: grid_atomic.cc:39
const unsigned BraggSize
Number of defined elements in BraggRadii array.
Definition: grid_atomic.cc:75
int size() const
Definition: grid_atomic.h:54
static real diserr(int l, real rd)
diserr() provides grid spacing h for given angular momentum L and discretization error RD Based on eq...
Definition: grid_atomic.cc:232
Treal template_blas_sin(Treal x)
real(* aa)[2]
Definition: grid_atomic.h:85
int gridSize
Definition: grid_atomic.h:52
void * quadData
Definition: grid_atomic.h:61
Treal template_blas_log(Treal x)
ergo_long_real long_real
Definition: grid_atomic.h:43
Header file with typedefs for matrix and vector types. The levels of hierarchic matrices are defined ...
Code for setting up basis functions starting from shells.
virtual void generate(real *r, real *w)
Actual generation of the radial quadrature.
Definition: grid_atomic.cc:185
virtual void generate(real *r, real *w)=0
const char * name
Definition: grid_atomic.h:51
RadialSchemeLMG(const GridGenMolInfo &ggmi_)
Definition: grid_atomic.cc:212
const unsigned BraggSize
Number of defined elements in BraggRadii array.
Definition: grid_atomic.cc:75
real eph
Definition: grid_atomic.h:88
int * nucorb
Definition: grid_atomic.h:84
RadialScheme(const char *n)
Definition: grid_atomic.h:53
RadialScheme describes the radial grid.
Definition: grid_atomic.h:50
Definition: grid_atomic.h:68
const real BraggRadii[]
vector of atoms' Bragg radii.
Definition: grid_atomic.cc:39
GridGenMolInfo is an abstract class providing information about the molecule so that the grid generat...
Definition: grid_interface.h:45
real zeta
Definition: grid_atomic.h:69
virtual void init(int myNumber, int charge, real threshold)
This quadrature follows [JCP 102, 346 (1995)].
Definition: grid_atomic.cc:146
virtual void init(int myNumber, int charge, real threshold)
Initializes RadialSchemeGC2 grid generator.
Definition: grid_atomic.cc:90
virtual void generate(real *r, real *w)
Generates grid point positions and weights using Gauss-Chebyshev quadrature of second kind.
Definition: grid_atomic.cc:112
RadialSchemeTurbo()
Definition: grid_atomic.h:70
virtual ~RadialScheme()
Definition: grid_atomic.h:57
double ergo_long_real
Definition: realtype.h:70